Journal of Molecular Structure: THEOCHEM

Title Publication Date Language Citations
Analysis of the geometry of the hydroxymethyl radical by the “different hybrids for different spins” natural bond orbital procedure1988/08/01English1,853
Segmented contraction scheme for small-core actinide pseudopotential basis sets2004/03/01English597
Time-dependent density-functional theory for molecules and molecular solids2009/11/01English521
Calculation of shrinkage corrections in harmonic approximation1985/03/01English422
A further exploration of a nucleophilicity index based on the gas-phase ionization potentials2008/09/01English358
Experimental and density functional studies on 4-(3,4-dihydroxybenzylideneamino)antipyrine, and 4-(2,3,4-trihydroxybenzylideneamino)antipyrine2009/06/01English288
Study of the solvent effect on the enthalpies of homolytic and heterolytic N–H bond cleavage in p-phenylenediamine and tetracyano-p-phenylenediamine2010/07/01English274
The second-order Jahn-Teller effect1983/08/01English244
Computational simulation of the molecular structure of some triazoles as inhibitors for the corrosion of metal surface2010/11/01English240
Extension of AM1 to the halogens1988/11/01English207
Electron and vibrational spectroscopies using DFT, plane waves and pseudopotentials: CASTEP implementation2010/08/01English197
Concerning the precision of standard density functional programs: Gaussian, Molpro, NWChem, Q-Chem, and Gamess2006/08/01English195
A condensed-to-atom nucleophilicity index. An application to the director effects on the electrophilic aromatic substitutions2009/02/01English187
Well-tempered gaussian basis set expansions of Roothaan-Hartree-Fock atomic wavefunctions for lithium through mercury1988/06/01English178
Quantum chemistry of the excited state: 2005 overview2005/09/01English164
Computational simulation of the molecular structure and properties of heterocyclic organic compounds with possible corrosion inhibition properties2005/01/01English157
Statistically-based interaction indices derived from molecular surface electrostatic potentials: a general interaction properties function (GIPF)1994/04/01English156
Gaussian basis sets for correlated wave functions. Hydrogen, helium, first- and second-row atoms2005/03/01English150
Structure and free energy of complex thermodynamic systems1988/10/01English149
Three commentaries on the nano-segregated structure of ionic liquids2010/04/01English147
Gaussian basis sets which yield accurate Hartree—Fock electric moments and polarizabilities1982/09/01English147
The electron localization function (ELF) and its relatives: interpretations and difficulties2005/08/01English138
DFT and TDDFT study on organic dye sensitizers D5, DST and DSS for solar cells2009/04/01English133
Exact polynomial eigensolutions of the Schrödinger equation for the pseudoharmonic potential2007/03/01English133
Estimates for systematic empirical corrections of consistent 4–21G ab initio geometries and their correlations to total energy group increments1982/02/01English129
An observable-based interpretation of electronic wavefunctions: application to “hypervalent” molecules1992/03/01English128
Visualization of through space NMR shieldings of aromatic and anti-aromatic molecules and a simple means to compare and estimate aromaticity2007/06/01English124
Nonlinear optical (NLO) properties of novel organometallic complexes: high accuracy density functional theory (DFT) calculations2003/11/01English123
Theoretical studies of the methyl rotational barrier in toluene1996/03/01English122
An improved general harmonic force field for ethylene1981/01/01English121